4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C24H34N6O2S — CID 78145609

About 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 78145609) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 78145609
• Molecular Formula: C24H34N6O2S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.25
• IUPAC Name: 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1
• InChI: InChI=1S/C24H34N6O2S/c1-29(13-20(31)30-10-2-3-11-30)17-7-5-16(6-8-17)28-23-21-18-12-15(22(25)32)4-9-19(18)33-24(21)27-14-26-23/h14-17H,2-13H2,1H3,(H2,25,32)(H,26,27,28)
• InChIKey: SSCNJQFHHACHKE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 78145609) is 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CN(CC(=O)N1CCCC1)C1CCC(Nc2ncnc3sc4c(c23)CC(C(N)=O)CC4)CC1.

What is the InChIKey of 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is SSCNJQFHHACHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-29(13-20(31)30-10-2-3-11-30)17-7-5-16(6-8-17)28-23-21-18-12-15(22(25)32)4-9-19(18)33-24(21)27-14-26-23/h14-17H,2-13H2,1H3,(H2,25,32)(H,26,27,28).

What are the key properties of 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?

4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 78145609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).